forked from lijiext/lammps
609 lines
20 KiB
Plaintext
609 lines
20 KiB
Plaintext
"Previous Section"_Section_start.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next Section"_Section_howto.html :c
|
|
|
|
:link(lws,http://lammps.sandia.gov)
|
|
:link(ld,Manual.html)
|
|
:link(lc,Section_commands.html#comm)
|
|
|
|
:line
|
|
|
|
3. Commands :h3
|
|
|
|
This section describes how a LAMMPS input script is formatted and what
|
|
commands are used to define a LAMMPS simulation.
|
|
|
|
3.1 "LAMMPS input script"_#3_1
|
|
3.2 "Parsing rules"_#3_2
|
|
3.3 "Input script structure"_#3_3
|
|
3.4 "Commands listed by category"_#3_4
|
|
3.5 "Commands listed alphabetically"_#3_5 :all(b)
|
|
|
|
:line
|
|
|
|
3.1 LAMMPS input script :link(3_1),h4
|
|
|
|
LAMMPS executes by reading commands from a input script (text file),
|
|
one line at a time. When the input script ends, LAMMPS exits. Each
|
|
command causes LAMMPS to take some action. It may set an internal
|
|
variable, read in a file, or run a simulation. Most commands have
|
|
default settings, which means you only need to use the command if you
|
|
wish to change the default.
|
|
|
|
In many cases, the ordering of commands in an input script is not
|
|
important. However the following rules apply:
|
|
|
|
(1) LAMMPS does not read your entire input script and then perform a
|
|
simulation with all the settings. Rather, the input script is read
|
|
one line at a time and each command takes effect when it is read.
|
|
Thus this sequence of commands:
|
|
|
|
timestep 0.5
|
|
run 100
|
|
run 100 :pre
|
|
|
|
does something different than this sequence:
|
|
|
|
run 100
|
|
timestep 0.5
|
|
run 100 :pre
|
|
|
|
In the first case, the specified timestep (0.5 fmsec) is used for two
|
|
simulations of 100 timesteps each. In the 2nd case, the default
|
|
timestep (1.0 fmsec) is used for the 1st 100 step simulation and a 0.5
|
|
fmsec timestep is used for the 2nd one.
|
|
|
|
(2) Some commands are only valid when they follow other commands. For
|
|
example you cannot set the temperature of a group of atoms until atoms
|
|
have been defined and a group command is used to define which atoms
|
|
belong to the group.
|
|
|
|
(3) Sometimes command B will use values that can be set by command A.
|
|
This means command A must precede command B in the input script if it
|
|
is to have the desired effect. For example, the
|
|
"read_data"_read_data.html command initializes the system by setting
|
|
up the simulation box and assigning atoms to processors. If default
|
|
values are not desired, the "processors"_processors.html and
|
|
"boundary"_boundary.html commands need to be used before read_data to
|
|
tell LAMMPS how to map processors to the simulation box.
|
|
|
|
Many input script errors are detected by LAMMPS and an ERROR or
|
|
WARNING message is printed. "This section"_Section_errors.html gives
|
|
more information on what errors mean. The documentation for each
|
|
command lists restrictions on how the command can be used.
|
|
|
|
:line
|
|
|
|
3.2 Parsing rules :link(3_2),h4
|
|
|
|
Each non-blank line in the input script is treated as a command.
|
|
LAMMPS commands are case sensitive. Command names are lower-case, as
|
|
are specified command arguments. Upper case letters may be used in
|
|
file names or user-chosen ID strings.
|
|
|
|
Here is how each line in the input script is parsed by LAMMPS:
|
|
|
|
(1) If the line ends with a "&" character (with no trailing
|
|
whitespace), the command is assumed to continue on the next line. The
|
|
next line is concatenated to the previous line by removing the "&"
|
|
character and newline. This allows long commands to be continued
|
|
across two or more lines.
|
|
|
|
(2) All characters from the first "#" character onward are treated as
|
|
comment and discarded.
|
|
|
|
(3) The line is searched repeatedly for $ characters which indicate
|
|
variables that are replaced with a text string. If the $ is followed
|
|
by curly brackets, then the variable name is the text inside the curly
|
|
brackets. If no curly brackets follow the $, then the variable name
|
|
is the character immediately following the $. Thus $\{myTemp\} and $x
|
|
refer to variable names "myTemp" and "x". See the
|
|
"variable"_variable.html command for details of how strings are
|
|
assigned to variables and how they are substituted for in input
|
|
scripts.
|
|
|
|
(4) The line is broken into "words" separated by whitespace (tabs,
|
|
spaces). Note that words can thus contain letters, digits,
|
|
underscores, or punctuation characters.
|
|
|
|
(5) The first word is the command name. All successive words in the
|
|
line are arguments.
|
|
|
|
(6) Text with spaces can be enclosed in double quotes so it will be
|
|
treated as a single argument. See the "dump modify"_dump_modify.html
|
|
or "fix print"_fix_print.html commands for examples. A '#' or '$'
|
|
character that in text between double quotes will not be treated as a
|
|
comment or substituted for as a variable.
|
|
|
|
:line
|
|
|
|
3.3 Input script structure :h4,link(3_3)
|
|
|
|
This section describes the structure of a typical LAMMPS input script.
|
|
The "examples" directory in the LAMMPS distribution contains many
|
|
sample input scripts; the corresponding problems are discussed in
|
|
"this section"_Section_example.html, and animated on the "LAMMPS WWW
|
|
Site"_lws.
|
|
|
|
A LAMMPS input script typically has 4 parts:
|
|
|
|
Initialization
|
|
Atom definition
|
|
Settings
|
|
Run a simulation :ol
|
|
|
|
The last 2 parts can be repeated as many times as desired. I.e. run a
|
|
simulation, change some settings, run some more, etc. Each of the 4
|
|
parts is now described in more detail. Remember that almost all the
|
|
commands need only be used if a non-default value is desired.
|
|
|
|
(1) Initialization
|
|
|
|
Set parameters that need to be defined before atoms are created or
|
|
read-in from a file.
|
|
|
|
The relevant commands are "units"_units.html,
|
|
"dimension"_dimension.html, "newton"_newton.html,
|
|
"processors"_processors.html, "boundary"_boundary.html,
|
|
"atom_style"_atom_style.html, "atom_modify"_atom_modify.html.
|
|
|
|
If force-field parameters appear in the files that will be read, these
|
|
commands tell LAMMPS what kinds of force fields are being used:
|
|
"pair_style"_pair_style.html, "bond_style"_bond_style.html,
|
|
"angle_style"_angle_style.html, "dihedral_style"_dihedral_style.html,
|
|
"improper_style"_improper_style.html.
|
|
|
|
(2) Atom definition
|
|
|
|
There are 3 ways to define atoms in LAMMPS. Read them in from a data
|
|
or restart file via the "read_data"_read_data.html or
|
|
"read_restart"_read_restart.html commands. These files can contain
|
|
molecular topology information. Or create atoms on a lattice (with no
|
|
molecular topology), using these commands: "lattice"_lattice.html,
|
|
"region"_region.html, "create_box"_create_box.html,
|
|
"create_atoms"_create_atoms.html. The entire set of atoms can be
|
|
duplicated to make a larger simulation using the
|
|
"replicate"_replicate.html command.
|
|
|
|
(3) Settings
|
|
|
|
Once atoms and molecular topology are defined, a variety of settings
|
|
can be specified: force field coefficients, simulation parameters,
|
|
output options, etc.
|
|
|
|
Force field coefficients are set by these commands (they can also be
|
|
set in the read-in files): "pair_coeff"_pair_coeff.html,
|
|
"bond_coeff"_bond_coeff.html, "angle_coeff"_angle_coeff.html,
|
|
"dihedral_coeff"_dihedral_coeff.html,
|
|
"improper_coeff"_improper_coeff.html,
|
|
"kspace_style"_kspace_style.html, "dielectric"_dielectric.html,
|
|
"special_bonds"_special_bonds.html.
|
|
|
|
Various simulation parameters are set by these commands:
|
|
"neighbor"_neighbor.html, "neigh_modify"_neigh_modify.html,
|
|
"group"_group.html, "timestep"_timestep.html,
|
|
"reset_timestep"_reset_timestep.html, "run_style"_run_style.html,
|
|
"min_style"_min_style.html, "min_modify"_min_modify.html.
|
|
|
|
Fixes impose a variety of boundary conditions, time integration, and
|
|
diagnostic options. The "fix"_fix.html command comes in many flavors.
|
|
|
|
Various computations can be specified for execution during a
|
|
simulation using the "compute"_compute.html,
|
|
"compute_modify"_compute_modify.html, and "variable"_variable.html
|
|
commands.
|
|
|
|
Output options are set by the "thermo"_thermo.html, "dump"_dump.html,
|
|
and "restart"_restart.html commands.
|
|
|
|
(4) Run a simulation
|
|
|
|
A molecular dynamics simulation is run using the "run"_run.html
|
|
command. Energy minimization (molecular statics) is performed using
|
|
the "minimize"_minimize.html command. A parallel tempering
|
|
(replica-exchange) simulation can be run using the
|
|
"temper"_temper.html command.
|
|
|
|
:line
|
|
|
|
3.4 Commands listed by category :link(3_4),h4
|
|
|
|
This section lists all LAMMPS commands, grouped by category. The
|
|
"next section"_#3_5 lists the same commands alphabetically. Note that
|
|
some style options for some commands are part of specific LAMMPS
|
|
packages, which means they cannot be used unless the package was
|
|
included when LAMMPS was built. Not all packages are included in a
|
|
default LAMMPS build. These dependencies are listed as Restrictions
|
|
in the command's documentation.
|
|
|
|
Initialization:
|
|
|
|
"atom_modify"_atom_modify.html, "atom_style"_atom_style.html,
|
|
"boundary"_boundary.html, "dimension"_dimension.html,
|
|
"newton"_newton.html, "processors"_processors.html, "units"_units.html
|
|
|
|
Atom definition:
|
|
|
|
"create_atoms"_create_atoms.html, "create_box"_create_box.html,
|
|
"lattice"_lattice.html, "read_data"_read_data.html,
|
|
"read_restart"_read_restart.html, "region"_region.html,
|
|
"replicate"_replicate.html
|
|
|
|
Force fields:
|
|
|
|
"angle_coeff"_angle_coeff.html, "angle_style"_angle_style.html,
|
|
"bond_coeff"_bond_coeff.html, "bond_style"_bond_style.html,
|
|
"dielectric"_dielectric.html, "dihedral_coeff"_dihedral_coeff.html,
|
|
"dihedral_style"_dihedral_style.html,
|
|
"improper_coeff"_improper_coeff.html,
|
|
"improper_style"_improper_style.html,
|
|
"kspace_modify"_kspace_modify.html, "kspace_style"_kspace_style.html,
|
|
"pair_coeff"_pair_coeff.html, "pair_modify"_pair_modify.html,
|
|
"pair_style"_pair_style.html, "pair_write"_pair_write.html,
|
|
"special_bonds"_special_bonds.html
|
|
|
|
Settings:
|
|
|
|
"communicate"_communicate.html, "dipole"_dipole.html,
|
|
"group"_group.html, "mass"_mass.html, "min_modify"_min_modify.html,
|
|
"min_style"_min_style.html, "neigh_modify"_neigh_modify.html,
|
|
"neighbor"_neighbor.html, "reset_timestep"_reset_timestep.html,
|
|
"run_style"_run_style.html, "set"_set.html, "shape"_shape.html,
|
|
"timestep"_timestep.html, "velocity"_velocity.html
|
|
|
|
Fixes:
|
|
|
|
"fix"_fix.html, "fix_modify"_fix_modify.html, "unfix"_unfix.html
|
|
|
|
Computes:
|
|
|
|
"compute"_compute.html, "compute_modify"_compute_modify.html,
|
|
"uncompute"_uncompute.html
|
|
|
|
Output:
|
|
|
|
"dump"_dump.html, "dump_modify"_dump_modify.html,
|
|
"restart"_restart.html, "thermo"_thermo.html,
|
|
"thermo_modify"_thermo_modify.html, "thermo_style"_thermo_style.html,
|
|
"undump"_undump.html, "write_restart"_write_restart.html
|
|
|
|
Actions:
|
|
|
|
"delete_atoms"_delete_atoms.html, "delete_bonds"_delete_bonds.html,
|
|
"displace_atoms"_displace_atoms.html,
|
|
"displace_box"_displace_box.html, "minimize"_minimize.html,
|
|
"run"_run.html, "temper"_temper.html
|
|
|
|
Miscellaneous:
|
|
|
|
"clear"_clear.html, "echo"_echo.html, "if"_if.html,
|
|
"include"_include.html, "jump"_jump.html, "label"_label.html,
|
|
"log"_log.html, "next"_next.html, "print"_print.html,
|
|
"shell"_shell.html, "variable"_variable.html
|
|
|
|
:line
|
|
|
|
3.5 Individual commands :h4,link(3_5),link(comm)
|
|
|
|
This section lists all LAMMPS commands alphabetically, with a separate
|
|
listing below of styles within certain commands. The "previous
|
|
section"_#3_4 lists the same commands, grouped by category. Note that
|
|
some style options for some commands are part of specific LAMMPS
|
|
packages, which means they cannot be used unless the package was
|
|
included when LAMMPS was built. Not all packages are included in a
|
|
default LAMMPS build. These dependencies are listed as Restrictions
|
|
in the command's documentation.
|
|
|
|
"angle_coeff"_angle_coeff.html,
|
|
"angle_style"_angle_style.html,
|
|
"atom_modify"_atom_modify.html,
|
|
"atom_style"_atom_style.html,
|
|
"bond_coeff"_bond_coeff.html,
|
|
"bond_style"_bond_style.html,
|
|
"boundary"_boundary.html,
|
|
"change_box"_change_box.html,
|
|
"clear"_clear.html,
|
|
"communicate"_communicate.html,
|
|
"compute"_compute.html,
|
|
"compute_modify"_compute_modify.html,
|
|
"create_atoms"_create_atoms.html,
|
|
"create_box"_create_box.html,
|
|
"delete_atoms"_delete_atoms.html,
|
|
"delete_bonds"_delete_bonds.html,
|
|
"dielectric"_dielectric.html,
|
|
"dihedral_coeff"_dihedral_coeff.html,
|
|
"dihedral_style"_dihedral_style.html,
|
|
"dimension"_dimension.html,
|
|
"dipole"_dipole.html,
|
|
"displace_atoms"_displace_atoms.html,
|
|
"displace_box"_displace_box.html,
|
|
"dump"_dump.html,
|
|
"dump_modify"_dump_modify.html,
|
|
"echo"_echo.html,
|
|
"fix"_fix.html,
|
|
"fix_modify"_fix_modify.html,
|
|
"group"_group.html,
|
|
"if"_if.html,
|
|
"improper_coeff"_improper_coeff.html,
|
|
"improper_style"_improper_style.html,
|
|
"include"_include.html,
|
|
"jump"_jump.html,
|
|
"kspace_modify"_kspace_modify.html,
|
|
"kspace_style"_kspace_style.html,
|
|
"label"_label.html,
|
|
"lattice"_lattice.html,
|
|
"log"_log.html,
|
|
"mass"_mass.html,
|
|
"minimize"_minimize.html,
|
|
"min_modify"_min_modify.html,
|
|
"min_style"_min_style.html,
|
|
"neigh_modify"_neigh_modify.html,
|
|
"neighbor"_neighbor.html,
|
|
"newton"_newton.html,
|
|
"next"_next.html,
|
|
"pair_coeff"_pair_coeff.html,
|
|
"pair_modify"_pair_modify.html,
|
|
"pair_style"_pair_style.html,
|
|
"pair_write"_pair_write.html,
|
|
"print"_print.html,
|
|
"processors"_processors.html,
|
|
"read_data"_read_data.html,
|
|
"read_restart"_read_restart.html,
|
|
"region"_region.html,
|
|
"replicate"_replicate.html,
|
|
"reset_timestep"_reset_timestep.html,
|
|
"restart"_restart.html,
|
|
"run"_run.html,
|
|
"run_style"_run_style.html,
|
|
"set"_set.html,
|
|
"shape"_shape.html,
|
|
"shell"_shell.html,
|
|
"special_bonds"_special_bonds.html,
|
|
"temper"_temper.html,
|
|
"thermo"_thermo.html,
|
|
"thermo_modify"_thermo_modify.html,
|
|
"thermo_style"_thermo_style.html,
|
|
"timestep"_timestep.html,
|
|
"uncompute"_uncompute.html,
|
|
"undump"_undump.html,
|
|
"unfix"_unfix.html,
|
|
"units"_units.html,
|
|
"variable"_variable.html,
|
|
"velocity"_velocity.html,
|
|
"write_restart"_write_restart.html :tb(c=6,ea=c)
|
|
|
|
:line
|
|
|
|
Fix styles. See the "fix"_fix.html command for one-line descriptions
|
|
of each style or click on the style itself for a full description:
|
|
|
|
"addforce"_fix_addforce.html,
|
|
"aveforce"_fix_aveforce.html,
|
|
"ave/atom"_fix_ave_atom.html,
|
|
"ave/spatial"_fix_ave_spatial.html,
|
|
"ave/time"_fix_ave_time.html,
|
|
"com"_fix_com.html,
|
|
"coord/original"_fix_coord_original.html,
|
|
"deform"_fix_deform.html,
|
|
"deposit"_fix_deposit.html,
|
|
"drag"_fix_drag.html,
|
|
"dt/reset"_fix_dt_reset.html,
|
|
"efield"_fix_efield.html,
|
|
"enforce2d"_fix_enforce2d.html,
|
|
"freeze"_fix_freeze.html,
|
|
"gravity"_fix_gravity.html,
|
|
"gyration"_fix_gyration.html,
|
|
"heat"_fix_heat.html,
|
|
"indent"_fix_indent.html,
|
|
"langevin"_fix_langevin.html,
|
|
"lineforce"_fix_lineforce.html,
|
|
"msd"_fix_msd.html,
|
|
"momentum"_fix_momentum.html,
|
|
"nph"_fix_nph.html,
|
|
"npt"_fix_npt.html,
|
|
"npt/asphere"_fix_npt_asphere.html,
|
|
"nve"_fix_nve.html,
|
|
"nve/asphere"_fix_nve_asphere.html,
|
|
"nve/limit"_fix_nve_limit.html,
|
|
"nve/noforce"_fix_nve_noforce.html,
|
|
"nve/sphere"_fix_nve_sphere.html,
|
|
"nvt"_fix_nvt.html,
|
|
"nvt/asphere"_fix_nvt_asphere.html,
|
|
"nvt/sllod"_fix_nvt_sllod.html,
|
|
"orient/fcc"_fix_orient_fcc.html,
|
|
"planeforce"_fix_planeforce.html,
|
|
"poems"_fix_poems.html,
|
|
"pour"_fix_pour.html,
|
|
"print"_fix_print.html,
|
|
"rdf"_fix_rdf.html,
|
|
"recenter"_fix_recenter.html,
|
|
"rigid"_fix_rigid.html,
|
|
"setforce"_fix_setforce.html,
|
|
"shake"_fix_shake.html,
|
|
"spring"_fix_spring.html,
|
|
"spring/rg"_fix_spring_rg.html,
|
|
"spring/self"_fix_spring_self.html,
|
|
"temp/berendsen"_fix_temp_berendsen.html,
|
|
"temp/rescale"_fix_temp_rescale.html,
|
|
"tmd"_fix_tmd.html,
|
|
"viscosity"_fix_viscosity.html,
|
|
"viscous"_fix_viscous.html,
|
|
"wall/gran"_fix_wall_gran.html,
|
|
"wall/lj126"_fix_wall_lj126.html,
|
|
"wall/lj93"_fix_wall_lj93.html,
|
|
"wall/reflect"_fix_wall_reflect.html,
|
|
"wiggle"_fix_wiggle.html :tb(c=8,ea=c)
|
|
|
|
:line
|
|
|
|
Compute styles. See the "compute"_compute.html command for one-line
|
|
descriptions of each style or click on the style itself for a full
|
|
description:
|
|
|
|
"centro/atom"_compute_centro_atom.html,
|
|
"coord/atom"_compute_coord_atom.html,
|
|
"displace/atom"_compute_displace_atom.html,
|
|
"erotate/sphere"_compute_erotate_sphere.html,
|
|
"group/group"_compute_group_group.html,
|
|
"ke/atom"_compute_ke_atom.html,
|
|
"pe"_compute_pe.html,
|
|
"pe/atom"_compute_pe_atom.html,
|
|
"pressure"_compute_pressure.html,
|
|
"reduce"_compute_reduce.html,
|
|
"stress/atom"_compute_stress_atom.html,
|
|
"temp"_compute_temp.html,
|
|
"temp/asphere"_compute_temp_asphere.html,
|
|
"temp/com"_compute_temp_com.html,
|
|
"temp/deform"_compute_temp_deform.html,
|
|
"temp/partial"_compute_temp_partial.html,
|
|
"temp/ramp"_compute_temp_ramp.html,
|
|
"temp/region"_compute_temp_region.html,
|
|
"temp/sphere"_compute_temp_sphere.html :tb(c=6,ea=c)
|
|
|
|
These are compute styles contributed by users, which can be used if
|
|
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
|
|
|
|
"ackland/atom"_compute_ackland_atom.html :tb(c=6,ea=c)
|
|
|
|
:line
|
|
|
|
Pair_style potentials. See the "pair_style"_pair_style.html command
|
|
for an overview of pair potentials. Click on the style itself for a
|
|
full description:
|
|
|
|
"none"_pair_none.html,
|
|
"hybrid"_pair_hybrid.html,
|
|
"hybrid/overlay"_pair_hybrid.html,
|
|
"airebo"_pair_airebo.html,
|
|
"buck"_pair_buck.html,
|
|
"buck/coul/cut"_pair_buck.html,
|
|
"buck/coul/long"_pair_buck.html,
|
|
"colloid"_pair_colloid.html,
|
|
"coul/cut"_pair_coul.html,
|
|
"coul/debye"_pair_coul.html,
|
|
"coul/long"_pair_coul.html,
|
|
"dipole/cut"_pair_dipole.html,
|
|
"dpd"_pair_dpd.html,
|
|
"eam"_pair_eam.html,
|
|
"eam/opt"_pair_eam.html,
|
|
"eam/alloy"_pair_eam.html,
|
|
"eam/alloy/opt"_pair_eam.html,
|
|
"eam/fs"_pair_eam.html,
|
|
"eam/fs/opt"_pair_eam.html,
|
|
"gayberne"_pair_gayberne.html,
|
|
"gran/hertzian"_pair_gran.html,
|
|
"gran/history"_pair_gran.html,
|
|
"gran/no_history"_pair_gran.html,
|
|
"lj/charmm/coul/charmm"_pair_charmm.html,
|
|
"lj/charmm/coul/charmm/implicit"_pair_charmm.html,
|
|
"lj/charmm/coul/long"_pair_charmm.html,
|
|
"lj/charmm/coul/long/opt"_pair_charmm.html,
|
|
"lj/class2"_pair_class2.html,
|
|
"lj/class2/coul/cut"_pair_class2.html,
|
|
"lj/class2/coul/long"_pair_class2.html,
|
|
"lj/cut"_pair_lj.html,
|
|
"lj/cut/opt"_pair_lj.html,
|
|
"lj/cut/coul/cut"_pair_lj.html,
|
|
"lj/cut/coul/debye"_pair_lj.html,
|
|
"lj/cut/coul/long"_pair_lj.html,
|
|
"lj/cut/coul/long/tip4p"_pair_lj.html,
|
|
"lj/expand"_pair_lj_expand.html,
|
|
"lj/smooth"_pair_lj_smooth.html,
|
|
"lubricate"_pair_lubricate.html,
|
|
"meam"_pair_meam.html,
|
|
"morse"_pair_morse.html,
|
|
"morse/opt"_pair_morse.html,
|
|
"resquared"_pair_resquared.html,
|
|
"soft"_pair_soft.html,
|
|
"sw"_pair_sw.html,
|
|
"table"_pair_table.html,
|
|
"tersoff"_pair_tersoff.html,
|
|
"yukawa"_pair_yukawa.html :tb(c=4,ea=c)
|
|
|
|
These are pair styles contributed by users, which can be used if
|
|
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
|
|
|
|
"buck/coul"_pair_buck_coul.html,
|
|
"cg/cmm"_pair_cmm.html,
|
|
"cg/cmm/coul/cut"_pair_cmm.html,
|
|
"cg/cmm/coul/long"_pair_cmm.html,
|
|
"lj/coul"_pair_lj_coul.html :tb(c=4,ea=c)
|
|
|
|
:line
|
|
|
|
Bond_style potentials. See the "bond_style"_bond_style.html command
|
|
for an overview of bond potentials. Click on the style itself for a
|
|
full description:
|
|
|
|
"none"_bond_none.html,
|
|
"hybrid"_bond_hybrid.html,
|
|
"class2"_bond_class2.html,
|
|
"fene"_bond_fene.html,
|
|
"fene/expand"_bond_fene_expand.html,
|
|
"harmonic"_bond_harmonic.html,
|
|
"morse"_bond_morse.html,
|
|
"nonlinear"_bond_nonlinear.html,
|
|
"quartic"_bond_quartic.html :tb(c=4,ea=c,w=100)
|
|
|
|
:line
|
|
|
|
Angle_style potentials. See the "angle_style"_angle_style.html
|
|
command for an overview of angle potentials. Click on the style
|
|
itself for a full description:
|
|
|
|
"none"_angle_none.html,
|
|
"hybrid"_angle_hybrid.html,
|
|
"charmm"_angle_charmm.html,
|
|
"class2"_angle_class2.html,
|
|
"cosine"_angle_cosine.html,
|
|
"cosine/delta"_angle_cosine_delta.html,
|
|
"cosine/squared"_angle_cosine_squared.html,
|
|
"harmonic"_angle_harmonic.html :tb(c=4,ea=c,w=100)
|
|
|
|
These are angle styles contributed by users, which can be used if
|
|
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
|
|
|
|
"cg/cmm"_angle_cmm.html :tb(c=4,ea=c)
|
|
|
|
:line
|
|
|
|
Dihedral_style potentials. See the
|
|
"dihedral_style"_dihedral_style.html command for an overview of
|
|
dihedral potentials. Click on the style itself for a full
|
|
description:
|
|
|
|
"none"_dihedral_none.html,
|
|
"hybrid"_dihedral_hybrid.html,
|
|
"charmm"_dihedral_charmm.html,
|
|
"class2"_dihedral_class2.html,
|
|
"harmonic"_dihedral_harmonic.html,
|
|
"helix"_dihedral_helix.html,
|
|
"multi/harmonic"_dihedral_multi_harmonic.html,
|
|
"opls"_dihedral_opls.html :tb(c=4,ea=c,w=100)
|
|
|
|
:line
|
|
|
|
Improper_style potentials. See the
|
|
"improper_style"_improper_style.html command for an overview of
|
|
improper potentials. Click on the style itself for a full
|
|
description:
|
|
|
|
"none"_improper_none.html,
|
|
"hybrid"_improper_hybrid.html,
|
|
"class2"_improper_class2.html,
|
|
"cvff"_improper_cvff.html,
|
|
"harmonic"_improper_harmonic.html :tb(c=4,ea=c,w=100)
|
|
|
|
:line
|
|
|
|
Kspace solvers. See the "kspace_style"_kspace_style.html command for
|
|
an overview of Kspace solvers. Click on the style itself for a full
|
|
description:
|
|
|
|
"ewald"_kspace_style.html,
|
|
"pppm"_kspace_style.html,
|
|
"pppm/tip4p"_kspace_style.html :tb(c=4,ea=c,w=100)
|
|
|
|
These are Kspace solvers contributed by users, which can be used if
|
|
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
|
|
|
|
"ewald/n"_kspace_style.html :tb(c=4,ea=c,w=100)
|